Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001505 2
Target name Tax id
Adenosine A2a receptor 9606.0
Adenosine A2b receptor 9606.0
Adenosine receptors; A1 & A3 9606.0
Adenosine A1 receptor 9606.0
Adenosine A3 receptor 9606.0
492.327
Chemical Representations
InChI InChI=1S/C19H19Cl2N9O3/c1-2-30-27-16(26-28-30)14-12(31)13(32)18(33-14)29-8-23-11-15(24-19(21)25-17(11)29)22-7-9-4-3-5-10(20)6-9/h3-6,8,12-14,18,31-32H,2,7H2,1H3,(H,22,24,25)/t12-,13+,14-,18+/m0/s1
InChI Key JVDFTJZTGYGKHA-MOROJQBDSA-N
SMILES CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
Molecular Formula C19H19Cl2N9O3
Functional Fragments
Base Ribose Phosphate
Base Structure
Unmatch
 No Image Available
Match
Calculated Properties
logP 1.744 Computed by RDKit
Heavy Atom Count 33 Computed by RDKit
Ring Count 5 Computed by RDKit
Hydrogen Bond Acceptor Count 12 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
Topological Polar Surface Area 148.920 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Adenosine A1 receptor Ki = 2.71 nM Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting CHEMBL4049451
Adenosine A2a receptor Ki = 110.0 nM Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting CHEMBL4049451
Adenosine A3 receptor Ki = 0.387 nM Displacement of [3H]HEMADO from recombinant human adenosine A3A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting CHEMBL4049451
Adenosine A1 receptor EC50 = 116.0 nM Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 mins in presence of [alpha-32P]ATP CHEMBL4049451
Adenosine A2a receptor EC50 = 16.0 nM Agonist activity at recombinant human adenosine A2A receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay CHEMBL4049451
Adenosine A2b receptor EC50 = 2390.0 nM Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay CHEMBL4049451
Adenosine A3 receptor EC50 = 7.61 nM Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of adenylyl cyclase activity after 10 mins by [alpha-32P]ATP assay CHEMBL4049451
Adenosine A1 receptor Efficacy >= 90.0 % Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 mins relative to CCPA CHEMBL4049451
Adenosine A2a receptor Efficacy >= 90.0 % Agonist activity at recombinant human adenosine A2A receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity relative to NECA CHEMBL4049451
Adenosine A2b receptor Efficacy >= 90.0 % Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity relative to NECA CHEMBL4049451
Unchecked Ratio Ki = 40.0 Selectivity ratio of Ki for recombinant human adenosine A2A receptor expressed in CHO cell membranes to Ki for recombinant human adenosine A1 receptor expressed in CHO cell membranes CHEMBL4049451
Unchecked Ratio Ki = 282.0 Selectivity ratio of Ki for recombinant human adenosine A2A receptor expressed in CHO cell membranes to Ki for recombinant human adenosine A3 receptor expressed in CHO cell membranes CHEMBL4049451
Adenosine receptors; A1 & A3 Ratio Ki = 0.14 Selectivity ratio of Ki for recombinant human adenosine A3 receptor expressed in CHO cell membranes to Ki for recombinant human adenosine A1 receptor expressed in CHO cell membranes CHEMBL4049451